(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C30H31ClN4O2S — CID 126094817

About (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126094817) has the molecular formula C30H31ClN4O2S and a molecular weight of 547.12 g/mol. Its IUPAC name is (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126094817
• Molecular Formula: C30H31ClN4O2S
• Molecular Weight: 547.12 g/mol
• Exact Mass: 546.19
• IUPAC Name: (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(C(C)C)c4ccccc34)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H31ClN4O2S/c1-6-33(7-2)29(37)26-19(5)32-30-35(27(26)20-12-14-22(31)15-13-20)28(36)25(38-30)16-21-17-34(18(3)4)24-11-9-8-10-23(21)24/h8-18,27H,6-7H2,1-5H3/b25-16+/t27-/m1/s1
• InChIKey: JQZNLSHLYFRNBJ-QTTRZTASSA-N
• XLogP: 5.29
• TPSA: 59.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.12
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126094817) is (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(C(C)C)c4ccccc34)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is JQZNLSHLYFRNBJ-QTTRZTASSA-N. The full InChI is InChI=1S/C30H31ClN4O2S/c1-6-33(7-2)29(37)26-19(5)32-30-35(27(26)20-12-14-22(31)15-13-20)28(36)25(38-30)16-21-17-34(18(3)4)24-11-9-8-10-23(21)24/h8-18,27H,6-7H2,1-5H3/b25-16+/t27-/m1/s1.

What are the key properties of (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 547.12 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126094817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).